Information card for entry 7101205

Structure parameters

• Formula: C104 H95 Ni2 O2 P7
• Calculated formula: C104 H91 Ni2 O2 P7
• Title of publication: A Key Step of the Formation of Acrylic Acid from CO~2~ and Ethylene: The Transformation of a Nickelalactone into a Nickel-acrylate Complex
• Authors of publication: Dirk Walther; Reinald Fischer; Helmar Gorls; Jens Langer; Astrid Malassa; Gavin Vaughan
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 23
• a: 13.8923 ± 0.0005 Å
• b: 16.8347 ± 0.0009 Å
• c: 24.148 ± 0.001 Å
• α: 103.947 ± 0.003°
• β: 95.888 ± 0.003°
• γ: 113.132 ± 0.003°
• Cell volume: 4915.7 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1962
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No